2O1Q

CRYSTAL STRUCTURE OF A PUTATIVE ACETYLACETONE DIOXYGENASE (MPE_A3659) FROM METHYLIBIUM PETROLEIPHILUM PM1 AT 1.50 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-11
Detector	ADSC QUANTUM 315
Spacegroup name	P 41 21 2
Unit cell lengths	62.020, 62.020, 133.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.437 - 1.500
R-factor	0.183
Rwork	0.181
R-free	0.21000
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.706
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.437	29.400	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.094	0.057	0.732
Number of reflections	42659
<I/σ(I)>	9.49	33.6	1.9
Completeness [%]	99.7	99.5	97.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	4.5	277	20.0% PEG-1000, 0.2M Zn(OAc)2, 0.1M Acetate pH 4.5, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	4.5	277	20.0% PEG-1000, 0.2M Zn(OAc)2, 0.1M Acetate pH 4.5, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K